2-[(3S,4S)-2-[4-[1-(2-fluoro-5-propan-2-ylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid

C27H31F4N3O3 — CID 90150977

IUPAC2-[(3S,4S)-2-[4-[1-(2-fluoro-5-propan-2-ylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCC(C)c1ccc(F)c(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)CC2)c1
InChIInChI=1S/C27H31F4N3O3/c1-16(2)18-4-9-22(28)24(14-18)33-12-10-21(11-13-33)37-20-7-5-19(6-8-20)34-23(15-25(35)36)17(3)26(32-34)27(29,30)31/h4-9,14,16-17,21,23H,10-13,15H2,1-3H3,(H,35,36)/t17-,23-/m0/s1
InChIKeyONUDKIOYQKSUBP-SBUREZEXSA-N
MW521.56 g/mol
LogP6.21
Rot. Bonds7

About 2-[(3S,4S)-2-[4-[1-(2-fluoro-5-propan-2-ylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid

2-[(3S,4S)-2-[4-[1-(2-fluoro-5-propan-2-ylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (PubChem CID 90150977) has the molecular formula C27H31F4N3O3 and a molecular weight of 521.56 g/mol. Its IUPAC name is 2-[(3S,4S)-2-[4-[1-(2-fluoro-5-propan-2-ylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4S)-2-[4-[1-(2-fluoro-5-propan-2-ylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
PubChem CID90150977
Molecular FormulaC27H31F4N3O3
Molecular Weight521.56 g/mol
Exact Mass521.23
IUPAC Name2-[(3S,4S)-2-[4-[1-(2-fluoro-5-propan-2-ylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCC(C)c1ccc(F)c(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)CC2)c1
InChIInChI=1S/C27H31F4N3O3/c1-16(2)18-4-9-22(28)24(14-18)33-12-10-21(11-13-33)37-20-7-5-19(6-8-20)34-23(15-25(35)36)17(3)26(32-34)27(29,30)31/h4-9,14,16-17,21,23H,10-13,15H2,1-3H3,(H,35,36)/t17-,23-/m0/s1
InChIKeyONUDKIOYQKSUBP-SBUREZEXSA-N
XLogP6.21
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.56
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3S,4S)-2-[4-[1-(2-fluoro-5-propan-2-ylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-2-[4-[1-(2-fluoro-5-propan-2-ylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The IUPAC name of 2-[(3S,4S)-2-[4-[1-(2-fluoro-5-propan-2-ylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (CID 90150977) is 2-[(3S,4S)-2-[4-[1-(2-fluoro-5-propan-2-ylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4S)-2-[4-[1-(2-fluoro-5-propan-2-ylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,4S)-2-[4-[1-(2-fluoro-5-propan-2-ylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is CC(C)c1ccc(F)c(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)CC2)c1.
What is the InChIKey of 2-[(3S,4S)-2-[4-[1-(2-fluoro-5-propan-2-ylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The InChIKey is ONUDKIOYQKSUBP-SBUREZEXSA-N. The full InChI is InChI=1S/C27H31F4N3O3/c1-16(2)18-4-9-22(28)24(14-18)33-12-10-21(11-13-33)37-20-7-5-19(6-8-20)34-23(15-25(35)36)17(3)26(32-34)27(29,30)31/h4-9,14,16-17,21,23H,10-13,15H2,1-3H3,(H,35,36)/t17-,23-/m0/s1.
What are the key properties of 2-[(3S,4S)-2-[4-[1-(2-fluoro-5-propan-2-ylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
2-[(3S,4S)-2-[4-[1-(2-fluoro-5-propan-2-ylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid has a molecular weight of 521.56 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-2-[4-[1-(2-fluoro-5-propan-2-ylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is sourced from PubChem (CID 90150977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).